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- W2014618056 abstract "We present a convenient method of treating bulk metal atoms that are distant from the chemisorption site in ab initio MO calculations and present example calculations for S and N chemisorption on Pd(111). We present additional RECP Hartree-Fock+PT2 calculations on the NPd(111) system in an effort to provide a more realiable estimate of the perpendicular stretching force constant than our previous value. Our best estimate for the nitrogen perpendicular stretching force constant is 2.638 mdyn/Å. Our Pd(111)S results indicate that the use of model atomic potentials can be an economical way of accounting for the effect of metal atoms not directly involved in the chemisorption site." @default.
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- W2014618056 date "1991-03-01" @default.
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- W2014618056 title "On modeling chemisorption processes with metal cluster systems II. Model atomic potentials and site specificity of N atom chemisorption on Pd(111)" @default.
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- W2014618056 doi "https://doi.org/10.1016/0009-2614(91)90264-a" @default.
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